BALL  1.5.0
MOPACOutputFile.h
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1 // -*- Mode: C++; tab-width: 2; -*-
2 // vi: set ts=2:
3 //
4 
5 #ifndef BALL_FORMAT_MOPACOUTPUTFILE_H
6 #define BALL_FORMAT_MOPACOUTPUTFILE_H
7 
8 #ifndef BALL_COMMON_GLOBAL_H
9 # include <BALL/COMMON/global.h>
10 #endif
11 
12 #ifndef BALL_FORMAT_GENERICMOLFILE_H
14 #endif
15 
16 #ifndef BALL_KERNEL_ATOMCONTAINER_H
18 #endif
19 
20 #ifndef BALL_DATATYPE_STRING_H
21 # include <BALL/DATATYPE/string.h>
22 #endif
23 
24 namespace BALL
25 {
32  : public GenericMolFile
33  {
34  public:
38 
42 
46  MOPACOutputFile(const String& filename,
47  File::OpenMode open_mode = std::ios::in);
48 
51  virtual ~MOPACOutputFile();
52 
56 
57  // TODO
62 // virtual bool write(const Molecule& molecule);
63 
64  // TODO
69 // virtual bool write(const System& system);
70 
74  virtual Molecule* read();
75 
78  virtual bool read(System& system);
79 
81 
82  virtual void clear();
83 
84  protected:
85  void addAtom_(const String& line, Molecule* mol);
86 
87  std::vector<Atom*> atoms_;
88  std::map<String, Size> type_counts_;
89  };
90 }
91 #endif // BALL_FORMAT_MOPACOUTPUTFILE_H
92 
93 
BALL::Molecule
Definition: molecule.h:29
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::MOPACOutputFile::atoms_
std::vector< Atom * > atoms_
Definition: MOPACOutputFile.h:87
BALL::MOPACOutputFile::type_counts_
std::map< String, Size > type_counts_
Definition: MOPACOutputFile.h:88
BALL::System
Definition: KERNEL/system.h:38
BALL
Definition: constants.h:12
BALL::String
Definition: string.h:56
BALL::File::OpenMode
std::ios::openmode OpenMode
Definition: file.h:165
BALL::MOPACOutputFile
Definition: MOPACOutputFile.h:31
BALL::GenericMolFile
Definition: genericMolFile.h:56
string.h
global.h
atomContainer.h
genericMolFile.h